PC-Compounds ::= {
  {
    id {
      id cid 22668064
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        22,
        28,
        11,
        19,
        9,
        11,
        31,
        18,
        19,
        38,
        23,
        45,
        46,
        8,
        11,
        29,
        30,
        14,
        15,
        12,
        13,
        16,
        17,
        19,
        16,
        32,
        17,
        33,
        20,
        34,
        21,
        35,
        36,
        37,
        23,
        24,
        22,
        39,
        22,
        40,
        25,
        26,
        41,
        27,
        42,
        27,
        43,
        44,
        47,
        48,
        49
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 83833, 10, -4 },
              { 28574, 10, -4 },
              { -36837, 10, -4 },
              { 17292, 10, -4 },
              { -45271, 10, -4 },
              { -63095, 10, -4 },
              { 40641, 10, -4 },
              { 52169, 10, -4 },
              { 4329, 10, -4 },
              { -21594, 10, -4 },
              { 2835, 10, -3 },
              { -5414, 10, -4 },
              { 111, 10, -3 },
              { 61444, 10, -4 },
              { 53346, 10, -4 },
              { -18376, 10, -4 },
              { -11852, 10, -4 },
              { -59188, 10, -4 },
              { -35106, 10, -4 },
              { 72126, 10, -4 },
              { 64029, 10, -4 },
              { 73419, 10, -4 },
              { -67802, 10, -4 },
              { -63869, 10, -4 },
              { -81466, 10, -4 },
              { -77533, 10, -4 },
              { -86332, 10, -4 },
              { 93071, 10, -4 },
              { 43593, 10, -4 },
              { 38317, 10, -4 },
              { 18735, 10, -4 },
              { -302, 10, -3 },
              { 8088, 10, -4 },
              { 60511, 10, -4 },
              { 46073, 10, -4 },
              { -25501, 10, -4 },
              { -14176, 10, -4 },
              { -42598, 10, -4 },
              { 7905, 10, -3 },
              { 64979, 10, -4 },
              { -57806, 10, -4 },
              { -88437, 10, -4 },
              { -81339, 10, -4 },
              { -96971, 10, -4 },
              { -53277, 10, -4 },
              { -69708, 10, -4 },
              { 100694, 10, -4 },
              { 88255, 10, -4 },
              { 98241, 10, -4 }
            },
            y {
              { 1169, 10, -3 },
              { 2563, 10, -4 },
              { 20502, 10, -4 },
              { -12432, 10, -4 },
              { -989, 10, -4 },
              { -22487, 10, -4 },
              { -16103, 10, -4 },
              { -8679, 10, -4 },
              { -7295, 10, -4 },
              { 2963, 10, -4 },
              { -7428, 10, -4 },
              { -13708, 10, -4 },
              { 4246, 10, -4 },
              { -2381, 10, -4 },
              { -8258, 10, -4 },
              { -8579, 10, -4 },
              { 9375, 10, -4 },
              { 1296, 10, -4 },
              { 8311, 10, -4 },
              { 4488, 10, -4 },
              { -139, 10, -3 },
              { 4983, 10, -4 },
              { -9237, 10, -4 },
              { 14269, 10, -4 },
              { -6738, 10, -4 },
              { 1677, 10, -3 },
              { 6267, 10, -4 },
              { 17982, 10, -4 },
              { -20082, 10, -4 },
              { -2494, 10, -3 },
              { -20853, 10, -4 },
              { -22661, 10, -4 },
              { 9758, 10, -4 },
              { -2699, 10, -4 },
              { -13174, 10, -4 },
              { -13698, 10, -4 },
              { 1835, 10, -3 },
              { -10741, 10, -4 },
              { 9216, 10, -4 },
              { -1032, 10, -4 },
              { 22962, 10, -4 },
              { -14827, 10, -4 },
              { 2689, 10, -3 },
              { 8214, 10, -4 },
              { -24742, 10, -4 },
              { -29898, 10, -4 },
              { 22835, 10, -4 },
              { 25851, 10, -4 },
              { 10652, 10, -4 }
            },
            z {
              { -1452, 10, -3 },
              { 18159, 10, -4 },
              { 3504, 10, -4 },
              { 3967, 10, -4 },
              { -683, 10, -4 },
              { -5982, 10, -4 },
              { 8827, 10, -4 },
              { 2595, 10, -4 },
              { 3462, 10, -4 },
              { 2447, 10, -4 },
              { 11042, 10, -4 },
              { -4187, 10, -4 },
              { 10603, 10, -4 },
              { 10768, 10, -4 },
              { -11222, 10, -4 },
              { -4695, 10, -4 },
              { 10097, 10, -4 },
              { -2007, 10, -4 },
              { 1907, 10, -4 },
              { 4999, 10, -4 },
              { -16991, 10, -4 },
              { -8881, 10, -4 },
              { -46, 10, -2 },
              { -647, 10, -4 },
              { -587, 10, -3 },
              { -1915, 10, -4 },
              { -4526, 10, -4 },
              { -565, 10, -3 },
              { 18625, 10, -4 },
              { 2763, 10, -4 },
              { -1558, 10, -4 },
              { -9869, 10, -4 },
              { 16749, 10, -4 },
              { 21587, 10, -4 },
              { -17621, 10, -4 },
              { -11097, 10, -4 },
              { 15774, 10, -4 },
              { -1296, 10, -4 },
              { 1188, 10, -3 },
              { -2781, 10, -3 },
              { 1368, 10, -4 },
              { -7901, 10, -4 },
              { -871, 10, -4 },
              { -5512, 10, -4 },
              { -5491, 10, -4 },
              { -7915, 10, -4 },
              { -11831, 10, -4 },
              { 254, 10, -4 },
              { 637, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0159E32000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1106162, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50749, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 13045951218097972262",
                  "10076449 9 17917996100792921283",
                  "10299344 5 18334572417615253395",
                  "10533779 47 12901822766715382608",
                  "10666366 153 14692574282071975873",
                  "11315181 36 18260829285954186329",
                  "11456790 92 14056996135950152364",
                  "11578821 258 18040713628783733701",
                  "11638347 137 10953454129338907956",
                  "12089408 11 18334290947149612387",
                  "12592606 108 12031782569687425685",
                  "13673619 4 15123509186135033818",
                  "14251764 18 18186519899516263973",
                  "14344974 52 18131349765680175560",
                  "14428016 248 18409453562146153825",
                  "1454969 45 18409166597615130541",
                  "150020 25 17847065484345231990",
                  "15183329 4 18342744009639635416",
                  "15419008 145 9223242831386109991",
                  "15840311 113 18040156219790550566",
                  "15849732 13 17988921176120953565",
                  "15979999 66 18260826016767747749",
                  "1754911 235 18408606963598073284",
                  "17686467 74 17748828549216523573",
                  "1818759 1 12463572889555076204",
                  "19301679 30 9727092936299086600",
                  "20105231 36 17275386516896451239",
                  "20157964 124 16805322168039832666",
                  "2026 5 14404363663946362620",
                  "20554085 129 14562527401424937560",
                  "20812841 46 16805035213301907320",
                  "21049683 271 18412261753002580785",
                  "21095086 128 14333401260408252021",
                  "21150785 3 18409167714296039046",
                  "21267235 1 17203608194679995497",
                  "22224240 67 16008749099901513123",
                  "23576562 1 18200587137461295493",
                  "246663 6 15339121238677293596",
                  "2835820 82 13110419931389486524",
                  "2835820 83 11527411272851303508",
                  "28498 318 13183020704801572968",
                  "3146122 72 16056022698172507560",
                  "335352 9 18343293766123150565",
                  "34797466 226 17274820277504119256",
                  "395649 100 17895194454405392251",
                  "4017518 198 16271923823219379247",
                  "4073 2 18259988150389644899",
                  "4093350 32 12685081580161031184",
                  "4258327 124 17749121023018728534",
                  "4325135 7 18408319978457785949",
                  "4339292 15 13840563891263733097",
                  "445580 126 16588023529053131772",
                  "45377200 153 16343409718176493991",
                  "4760202 170 16298379176542331887",
                  "5028188 123 17346595301069133605",
                  "54583773 228 18262802981364555261",
                  "5470011 282 17846502535061762636",
                  "5758199 1 17967532359388590555",
                  "59755656 215 17703507714510979679"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54368, 10, -2 },
                  { 3127, 10, -2 },
                  { 169, 10, -2 },
                  { 123, 10, -2 },
                  { 379, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { 976, 10, -2 },
                  { -1076, 10, -2 },
                  { -84, 10, -2 },
                  { -12, 10, -2 },
                  { 226, 10, -2 },
                  { 0, 10, 0 },
                  { -149, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1175405, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2959, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              9,
              14,
              3,
              11,
              19,
              6,
              25,
              18,
              5,
              7,
              15,
              22,
              29,
              32,
              28,
              13,
              16,
              10,
              20,
              26,
              27,
              31,
              23,
              12,
              4,
              8,
              17,
              33,
              30,
              24,
              21,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.36",
          "10 0.09",
          "11 0.57",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 0.54",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 0.1",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "3 -0.57",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.4",
          "46 0.4",
          "5 -0.55",
          "6 -0.9",
          "7 0.2",
          "8 -0.14",
          "9 0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 8, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 18 23 24 25 26 27 rings",
          "6 8 14 15 20 21 22 rings",
          "6 9 10 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 7
    }
  }
}